AromaDb: A Database of Plant's Aroma Molecules

Hexyl Isothiocyanate Details

: IUPAC Name
1-isothiocyanatohexane
:Chemical Class
:CAS Registry Number
4404-45-9
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID78120
Molecular Weight (mg/mol)143.25
Molecular FormulaC7H13NS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name1-isothiocyanatohexane
Canonical SMILESCCCCCCN=C=S
PUBCHEM IUPAC INCHIKEYWXYAXKKXIGHXDS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.106

Absorption and Metabolism information

XLOGP3 AA3.9
CACTVS TPSA44.4
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.253
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.595462 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 4404-45-9
2 4404-45-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4404-45-9 Hexyl Isothiocyanate

Compound Image


2D Structure

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